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Refactor integral code #162

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merged 12 commits into from
Aug 26, 2024

Fix final tests

71f1d01
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Merged

Refactor integral code #162

Fix final tests
71f1d01
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GitHub Advanced Security / CodeQL succeeded Aug 24, 2024 in 5s

10 new alerts

New alerts in code changed by this pull request

  • 10 notes

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Annotations

Check notice on line 311 in src/dxtb/_src/integral/base.py

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Code scanning / CodeQL

Cyclic import Note

Import of module
dxtb._src.integral.driver.pytorch.driver
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begins an import cycle.

Check notice on line 315 in src/dxtb/_src/integral/base.py

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Cyclic import Note

Import of module
dxtb._src.integral.driver.libcint.driver
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begins an import cycle.

Check notice on line 28 in src/dxtb/_src/integral/driver/libcint/base.py

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Cyclic import Note

Import of module
dxtb._src.integral.base
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begins an import cycle.

Check notice on line 32 in src/dxtb/_src/integral/driver/libcint/driver.py

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Cyclic import Note

Import of module
dxtb._src.integral.base
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begins an import cycle.

Check notice on line 33 in src/dxtb/_src/integral/driver/libcint/driver.py

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Cyclic import Note

Import of module
dxtb._src.integral.driver.libcint.base
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begins an import cycle.

Check notice on line 28 in src/dxtb/_src/integral/driver/pytorch/base.py

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Cyclic import Note

Import of module
dxtb._src.integral.base
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begins an import cycle.

Check notice on line 34 in src/dxtb/_src/integral/driver/pytorch/driver.py

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Code scanning / CodeQL

Cyclic import Note

Import of module
dxtb._src.integral.base
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begins an import cycle.

Check notice on line 35 in src/dxtb/_src/integral/driver/pytorch/driver.py

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Code scanning / CodeQL

Cyclic import Note

Import of module
dxtb._src.integral.driver.pytorch.base
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begins an import cycle.

Check notice on line 75 in src/dxtb/_src/integral/wrappers.py

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Code scanning / CodeQL

Unused import Note

Import of 'new_driver' is not used.

Check notice on line 78 in src/dxtb/_src/integral/wrappers.py

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Code scanning / CodeQL

Unused import Note

Import of 'DipoleIntegral' is not used.
Import of 'OverlapIntegral' is not used.
Import of 'QuadrupoleIntegral' is not used.